N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 621885
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H16N4O2S2/c1-9-18-19-8-10(17-15(19)22-9)7-16-14(20)13-5-4-12(23-13)11-3-2-6-21-11/h4-5,8,11H,2-3,6-7H2,1H3,(H,16,20)
• InChIKey: LAFJIZYVPDTEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.667081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1709752
• LogD (pH = 7.4): 2.1726637
• Log P: 2.1726854
• 摩尔折射率: 109.5676 cm^3
• 极化性: 33.247208 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.19
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4